Analyte Name

Vecabrutinib

CAS Number

1510829-06-7

Molecular Formula

C22 H24 Cl F4 N7 O2

Molecular Weight

529.918

Accurate Mass

529.162

SMILES

NC(=O)[C@H]1CCN(C[C@@H]1N2CCC[C@@H](Nc3cc(Cl)cc(c3)C(F)(F)F)C2=O)c4ncnc(N)c4F

InChI

InChI=1S/C22H24ClF4N7O2/c23-12-6-11(22(25,26)27)7-13(8-12)32-15-2-1-4-34(21(15)36)16-9-33(5-3-14(16)19(29)35)20-17(24)18(28)30-10-31-20/h6-8,10,14-16,32H,1-5,9H2,(H2,29,35)(H2,28,30,31)/t14-,15+,16-/m0/s1

IUPAC

(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]piperidine-4-carboxamide

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat